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CAS 854171-35-0 Indirubin Derivative E804 molecular structure lightbox
CAS RN: 854171-35-0

Indirubin Derivative E804

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251018 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS854171-35-0
  • Purity/Analytical Methods: >99.0%
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854171-35-0 / 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol

Standard CAS: 854171-35-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854171-35-0
Multi CAS
Yes
Molecular Formula
C20H19N3O4
Molecular Weight
365.400000
Exact Mass
365.137556
InChI
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18+
InChIKey
TWOSIFOFWWXXIG-PTGBLXJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
102.8
TPSA
110.43

LogP / Solubility

WLOGP
2.47
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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